1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-iodopropan-1-one

C22H23IN6O3 — CID 166886320

About 1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-iodopropan-1-one

1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-iodopropan-1-one (PubChem CID 166886320) has the molecular formula C22H23IN6O3 and a molecular weight of 546.37 g/mol. Its IUPAC name is 1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-iodopropan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-iodopropan-1-one
• PubChem CID: 166886320
• Molecular Formula: C22H23IN6O3
• Molecular Weight: 546.37 g/mol
• Exact Mass: 546.09
• IUPAC Name: 1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-iodopropan-1-one
• SMILES: COc1cc(C#Cc2nn([C@H]3CCN(C(=O)C(C)I)C3)c3ncnc(N)c23)cc(OC)c1
• InChI: InChI=1S/C22H23IN6O3/c1-13(23)22(30)28-7-6-15(11-28)29-21-19(20(24)25-12-26-21)18(27-29)5-4-14-8-16(31-2)10-17(9-14)32-3/h8-10,12-13,15H,6-7,11H2,1-3H3,(H2,24,25,26)/t13?,15-/m0/s1
• InChIKey: WWMCWWMXMRYJFO-WUJWULDRSA-N
• XLogP: 2.42
• TPSA: 108.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.37
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-iodopropan-1-one?

The IUPAC name of 1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-iodopropan-1-one (CID 166886320) is 1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-iodopropan-1-one.

What is the SMILES notation for 1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-iodopropan-1-one?

The canonical SMILES for 1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-iodopropan-1-one is COc1cc(C#Cc2nn([C@H]3CCN(C(=O)C(C)I)C3)c3ncnc(N)c23)cc(OC)c1.

What is the InChIKey of 1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-iodopropan-1-one?

The InChIKey is WWMCWWMXMRYJFO-WUJWULDRSA-N. The full InChI is InChI=1S/C22H23IN6O3/c1-13(23)22(30)28-7-6-15(11-28)29-21-19(20(24)25-12-26-21)18(27-29)5-4-14-8-16(31-2)10-17(9-14)32-3/h8-10,12-13,15H,6-7,11H2,1-3H3,(H2,24,25,26)/t13?,15-/m0/s1.

What are the key properties of 1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-iodopropan-1-one?

1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-iodopropan-1-one has a molecular weight of 546.37 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-iodopropan-1-one is sourced from PubChem (CID 166886320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).